[molpro-user] Molpro 2010.1 PL20 with mpich2-nemesis and GA 5.0.2

[Andy May]

Jacek,

You don't need to do anything related to MPICH2 or GA, the auto-build 
will download MPICH2, GA etc. and build it for you.

For reference, --with-pm=hydra, is the option to MPICH2 configure, I'm 
not sure if it is the default yet.

Best wishes,

Andy

On 14/04/11 16:29, Jacek Klos wrote:
> Dear Kirk, Andy
>
> Thank you for your suggestions, I will certainly try auto build option
> with a fresh molpro source.
> Could you post what configure flags did you use for mpich2 to use
> hydra,or this device is chosen by default?
> Thanks and best wishes
> Jacek
> On Apr 14, 2011, at 11:22 AM, Kirk Peterson wrote:
>
>> Dear Jacek and Andy,
>>
>> I noted some problems using the auto build options last night, but I'm
>> happy to report that after deleting
>> all object files and recompiling, it now magically works. There was
>> something evidently not quite right
>> from my earlier attempts. I've been using hydra for a while now on my
>> linux clusters and it really works
>> nicely.
>>
>> best wishes,
>>
>> Kirk
>>
>> On Apr 14, 2011, at 7:05 AM, Andy May wrote:
>>
>>> Jacek,
>>>
>>> I don't believe the problem got fixed in GA, but I don't see the problem
>>> with MPICH2 1.3.3rc1. I would now recommend the use of hydra instead of
>>> gforker.
>>>
>>> Many of the options you passed to Molpro's configure were default (-i8,
>>> -nocuda), it is best to give options only if you want to change the
>>> default behaviour, it is then much easier for others to read your
>>> configure line.
>>>
>>> It might be worth trying our auto-build options, which are still
>>> experimental, but worked when I tried with 10.6.7 using latest ifort:
>>>
>>> ./configure -batch -gcc -ifort -mpp -auto-ga-tcgmsg-mpich2
>>>
>>> This worked for me and I didn't see the problems you mentioned.
>>>
>>> Best wishes,
>>>
>>> Andy
>>>
>>> On 13/04/11 18:27, Jacek Klos wrote:
>>>> Hi
>>>> I found the following discussion at hpctools google groups:
>>>> http://groups.google.com/group/hpctools/browse_thread/thread/3d66370b71a5b153
>>>>
>>>> It seems similar to the problem I have with GA 5.0.2 and mpich2. I
>>>> will try openmpi.
>>>> Was this bug resolved later?
>>>> Best
>>>> Jacek
>>>> __________________________________
>>>> Jacek Klos, Research Assistant Professor
>>>> Department of Chemistry and Biochemistry
>>>> University of Maryland
>>>> College Park, MD 20742 USA
>>>> tel: 1-301-405-1384
>>>> fax: 1-301-314-9121
>>>> http://www.researcherid.com/rid/A-6457-2008
>>>> ___________________________________
>>>>
>>>> On Apr 13, 2011, at 11:12 AM, Jacek Klos wrote:
>>>>
>>>>> Dear Molpro Users and Developers,
>>>>>
>>>>> I compiled a source code for 2010.1 PL 20 with GA 5.0.2 and mpich2-
>>>>> nemesis. The machine is Mac OS X 10.6.7 with the newest Intel Ifort
>>>>> Composer XE.
>>>>> When I run tests, I get the following error:
>>>>> Running job c6h6_freq_restart.test
>>>>> 0:Child process terminated prematurely, status=: 0
>>>>> (rank:0 hostname:mha-macpro5.umd.edu pid:77252):ARMCI DASSERT fail.
>>>>> src/signaltrap.c:SigChldHandler():178 cond:0
>>>>> **** PROBLEMS WITH JOB c6h6_freq_restart.test
>>>>> **** For further information, look in the output file
>>>>> **** /opt/molpro_mpp/molpro2010_GA5.0.2/molpro2010.1/testjobs/
>>>>> c6h6_freq_restart.errout
>>>>> Running job ch3_cosmo_dft.test
>>>>> 0:Child process terminated prematurely, status=: 0
>>>>> (rank:0 hostname:mha-macpro5.umd.edu pid:77352):ARMCI DASSERT fail.
>>>>> src/signaltrap.c:SigChldHandler():178 cond:0
>>>>> Running job ch4_b2plyp.test
>>>>> 0:Child process terminated prematurely, status=: 0
>>>>> (rank:0 hostname:mha-macpro5.umd.edu pid:77487):ARMCI DASSERT fail.
>>>>> src/signaltrap.c:SigChldHandler():178 cond:0
>>>>>
>>>>> Molpro first creates errout with the info of child process abortion,
>>>>> but then molpro continues and finished a job and regular output is
>>>>> created and
>>>>> it looks like molpro finishes a job OK. Here are my options for
>>>>> configures:
>>>>>
>>>>> Mpich2:
>>>>> sudo ./configure --with-device=ch3:nemesis --with-pm=gforker --
>>>>> prefix=/
>>>>> usr/local/mpich2_1.3.2p1_nemesis --enable-fc FC=ifort --enable-cc
>>>>> CC=gcc --enable-cxx CXX=g++
>>>>>
>>>>> GA 5.0.2
>>>>> sudo ./configure --with-tcgmsg --with-mpi="-I/usr/local/
>>>>> mpich2_1.3.2p1_nemesis/include -L/usr/local/mpich2_1.3.2p1_nemesis/lib
>>>>> -lpmpich -lmpich -lopa -lmpl" --enable-i8 F77=ifort CC=gcc CXX=g++ --
>>>>> prefix=/usr/local/ga-5-0-2-install
>>>>>
>>>>> Molpro 2010.1 patchlevel 20
>>>>> sudo ./configure -ifort -i8 -gcc -lapack -blas -nocuda -nohdf5 -mpp -
>>>>> mppbase /usr/local/ga-5-0-2 -gforker
>>>>>
>>>>> Does anybody have an idea what can be the reason? Global Arrays test.x
>>>>> test by itself tests OK.
>>>>>
>>>>> Best wishes
>>>>> Jacek
>>>>>
>>>>> __________________________________
>>>>> Jacek Klos, Research Assistant Professor
>>>>> Department of Chemistry and Biochemistry
>>>>> University of Maryland
>>>>> College Park, MD 20742 USA
>>>>> tel: 1-301-405-1384
>>>>> fax: 1-301-314-9121
>>>>> http://www.researcherid.com/rid/A-6457-2008
>>>>> ___________________________________
>>>>>
>>>>> _______________________________________________
>>>>> Molpro-user mailing list
>>>>> Molpro-user at molpro.net
>>>>> http://www.molpro.net/mailman/listinfo/molpro-user
>>>>
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>>
>